Molecule

ID:1320

General Information

Structure

MolImage

Molecular Formula

C₁₆H₂₁NS₂

Molecular Mass

291.47464

Exact Mass

291.11154168

Charge

0

InChI

InChI=1S/C16H21NS2/c1-4-17(5-2)13(3)12-14(15-8-6-10-18-15)16-9-7-11-19-16/h6-13H,4-5H2,1-3H3

InChIKey

CBYWMRHUUVRIAF-UHFFFAOYSA-N

Canonic Smiles

CCN(C(/C=C(\c1cccs1)/c1cccs1)C)CC

Isomeric Smiles

s1c(/C(=C\C(N(CC)CC)C)/c2sccc2)ccc1

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.6178688

LogD (pH = 7.4)

3.0968957

Log P

4.9137106

Molar Refractivity

96.1678

Polarizability

33.319324

Polar Surface Area

3.24

Rotatable Bonds

6

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

5.15

LOG S

-3.73

Solubility (Water)

5.39e-02 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity